| Reaction Details |
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 | Report a problem with these data |
| Target | Integrin alpha-4/beta-1 |
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| Ligand | BDBM50104534 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_217438 (CHEMBL823337) |
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| IC50 | 143±n/a nM |
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| Citation |  Duplantier, AJ; Beckius, GE; Chambers, RJ; Chupak, LS; Jenkinson, TH; Klein, AS; Kraus, KG; Kudlacz, EM; McKechney, MW; Pettersson, MP; Whitney, CA; Milici, AJ Isoxazolyl, oxazolyl, and thiazolylpropionic acid derivatives as potent alpha(4)beta(1) integrin antagonists. Bioorg Med Chem Lett11:2593-6 (2001) [PubMed] |
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| More Info.: | Get all data from this article, Assay Method |
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| Integrin alpha-4/beta-1 |
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| Name: | Integrin alpha-4/beta-1 |
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| Synonyms: | Fibronectin receptor beta/Integrin alpha-4 | Integrin alpha-4/beta-1 |
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| Type: | n/a |
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| Mol. Mass.: | n/a |
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| Description: | ASSAY_ID of EBI is 88912 |
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| Components: | This complex has 2 components. |
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| Component 1 |
| Name: | Integrin beta-1 |
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| Synonyms: | CD_antigen=CD29 | FNRB | Fibronectin receptor beta | Fibronectin receptor subunit beta | GPIIA | ITB1_HUMAN | ITGB1 | Integrin Glycoprotein IIa | MDF2 | MSK12 |
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| Type: | Enzyme |
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| Mol. Mass.: | 88400.38 |
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| Organism: | Homo sapiens (Human) |
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| Description: | P05556 |
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| Residue: | 798 |
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| Sequence: | MNLQPIFWIGLISSVCCVFAQTDENRCLKANAKSCGECIQAGPNCGWCTNSTFLQEGMPT
SARCDDLEALKKKGCPPDDIENPRGSKDIKKNKNVTNRSKGTAEKLKPEDITQIQPQQLV
LRLRSGEPQTFTLKFKRAEDYPIDLYYLMDLSYSMKDDLENVKSLGTDLMNEMRRITSDF
RIGFGSFVEKTVMPYISTTPAKLRNPCTSEQNCTSPFSYKNVLSLTNKGEVFNELVGKQR
ISGNLDSPEGGFDAIMQVAVCGSLIGWRNVTRLLVFSTDAGFHFAGDGKLGGIVLPNDGQ
CHLENNMYTMSHYYDYPSIAHLVQKLSENNIQTIFAVTEEFQPVYKELKNLIPKSAVGTL
SANSSNVIQLIIDAYNSLSSEVILENGKLSEGVTISYKSYCKNGVNGTGENGRKCSNISI
GDEVQFEISITSNKCPKKDSDSFKIRPLGFTEEVEVILQYICECECQSEGIPESPKCHEG
NGTFECGACRCNEGRVGRHCECSTDEVNSEDMDAYCRKENSSEICSNNGECVCGQCVCRK
RDNTNEIYSGKFCECDNFNCDRSNGLICGGNGVCKCRVCECNPNYTGSACDCSLDTSTCE
ASNGQICNGRGICECGVCKCTDPKFQGQTCEMCQTCLGVCAEHKECVQCRAFNKGEKKDT
CTQECSYFNITKVESRDKLPQPVQPDPVSHCKEKDVDDCWFYFTYSVNGNNEVMVHVVEN
PECPTGPDIIPIVAGVVAGIVLIGLALLLIWKLLMIIHDRREFAKFEKEKMNAKWDTGEN
PIYKSAVTTVVNPKYEGK
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| Component 2 |
| Name: | Integrin alpha-4 |
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| Synonyms: | CD49 antigen-like family member D | CD49D | CD49d antigen | CD_antigen=CD49d | ITA4_HUMAN | ITGA4 | Integrin alpha-4 | Integrin alpha-4/beta-7 | Integrin alpha-IV | Integrin alpha4 | VLA-4 | VLA-4 subunit alpha | integrin alpha 4 precursor | integrin alpha-4 precursor |
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| Type: | Membrane Protein |
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| Mol. Mass.: | 114897.35 |
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| Organism: | Homo sapiens (Human) |
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| Description: | P13612 |
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| Residue: | 1032 |
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| Sequence: | MAWEARREPGPRRAAVRETVMLLLCLGVPTGRPYNVDTESALLYQGPHNTLFGYSVVLHS
HGANRWLLVGAPTANWLANASVINPGAIYRCRIGKNPGQTCEQLQLGSPNGEPCGKTCLE
ERDNQWLGVTLSRQPGENGSIVTCGHRWKNIFYIKNENKLPTGGCYGVPPDLRTELSKRI
APCYQDYVKKFGENFASCQAGISSFYTKDLIVMGAPGSSYWTGSLFVYNITTNKYKAFLD
KQNQVKFGSYLGYSVGAGHFRSQHTTEVVGGAPQHEQIGKAYIFSIDEKELNILHEMKGK
KLGSYFGASVCAVDLNADGFSDLLVGAPMQSTIREEGRVFVYINSGSGAVMNAMETNLVG
SDKYAARFGESIVNLGDIDNDGFEDVAIGAPQEDDLQGAIYIYNGRADGISSTFSQRIEG
LQISKSLSMFGQSISGQIDADNNGYVDVAVGAFRSDSAVLLRTRPVVIVDASLSHPESVN
RTKFDCVENGWPSVCIDLTLCFSYKGKEVPGYIVLFYNMSLDVNRKAESPPRFYFSSNGT
SDVITGSIQVSSREANCRTHQAFMRKDVRDILTPIQIEAAYHLGPHVISKRSTEEFPPLQ
PILQQKKEKDIMKKTINFARFCAHENCSADLQVSAKIGFLKPHENKTYLAVGSMKTLMLN
VSLFNAGDDAYETTLHVKLPVGLYFIKILELEEKQINCEVTDNSGVVQLDCSIGYIYVDH
LSRIDISFLLDVSSLSRAEEDLSITVHATCENEEEMDNLKHSRVTVAIPLKYEVKLTVHG
FVNPTSFVYGSNDENEPETCMVEKMNLTFHVINTGNSMAPNVSVEIMVPNSFSPQTDKLF
NILDVQTTTGECHFENYQRVCALEQQKSAMQTLKGIVRFLSKTDKRLLYCIKADPHCLNF
LCNFGKMESGKEASVHIQLEGRPSILEMDETSALKFEIRATGFPEPNPRVIELNKDENVA
HVLLEGLHHQRPKRYFTIVIISSSLLLGLIVLLLISYVMWKAGFFKRQYKSILQEENRRD
SWSYINSKSNDD
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| BDBM50104534 |
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| n/a |
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| Name | BDBM50104534 |
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| Synonyms: | 3-[3-((S)-3-Methyl-1-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-butyl)-isoxazol-5-yl]-propionic acid | CHEMBL436665 |
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| Type | Small organic molecule |
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| Emp. Form. | C27H32N4O5 |
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| Mol. Mass. | 492.5668 |
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| SMILES | CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)c1cc(CCC(O)=O)on1 |
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| Structure | 
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